Compound Detail
CHEMBL4749244
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COc1cc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4749244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJCSRFFTCIXKRU-RVDMUPIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
687.6
MW (Da)
6.91
ALogP
8
HBA
2
HBD
123.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human MCF7 cells assessed as cell viability a... | 33139111 |
| MDA-MB-231 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33139111 | 10.1016/j.ejmech.2020.112948 | MCF7 | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine